ID: ALA525803

Max Phase: Preclinical

Molecular Formula: C61H45Cl6N7O15

Molecular Weight: 1328.78

Molecule Type: Small molecule

Representations

Synonyms (1): Chloropeptin
Synonyms from Alternative Forms(1):

Canonical SMILES:  CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4c(cccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43+,45-,46-,47-,48-/m1/s1

Standard InChI Key:  FRRCHJPQSWYJSH-OZICGBTHSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1328.78

Molecular Weight (Monoisotopic): 1325.1105

AlogP:

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Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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QED Weighted:

Np Likeness Score:

References

1. Smith AB, Chruma JJ, Han Q, Barbosa J..  (2004)  Complestatin synthetic studies; the effect of the amino acid configuration on peptide backbone conformation in the common western BCD macrocycle.,  14  (7): [PMID:15026053] [10.1016/j.bmcl.2004.01.056]

2. Hegde VR, Puar MS, Dai P, Patel M, Gullo VP, Chan TM, Silver J, Pramanik BN, Jenh CH..  (2003)  Condensed aromatic peptide family of microbial metabolites, inhibitors of CD28-CD80 interactions.,  13  (3): [PMID:12565974] [10.1016/s0960-894x(02)00919-8]

3. Singh SB, Jayasuriya H, Salituro GM, Zink DL, Shafiee A, Heimbuch B, Silverman KC, Lingham RB, Genilloud O, Teran A, Vilella D, Felock P, Hazuda D..  (2001)  The complestatins as HIV-1 integrase inhibitors. Efficient isolation, structure elucidation, and inhibitory activities of isocomplestatin, chloropeptin I, new complestatins, A and B, and acid-hydrolysis products of chloropeptin I.,  64  (7): [PMID:11473415] [10.1021/np000632z]

4. Wang H, Qi Z, Guo A, Mao Q, Lu H, An X, Xia C, Li X, Debnath AK, Wu S, Liu S, Jiang S..  (2009)  ADS-J1 inhibits human immunodeficiency virus type 1 entry by interacting with the gp41 pocket region and blocking fusion-active gp41 core formation.,  53  (12): [PMID:19786602] [10.1128/aac.00670-09]

5. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S..  (2020)  FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors.,  208  [PMID:32883635] [10.1016/j.ejmech.2020.112757]

Source

Source(1):

• Scientific Literature