(S)-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N-((3R,4S,5S)-3-methoxy-1-((S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-(phenethylamino)propyl)-4-oxopyrrolidin-1-yl)-5-methyl-1-oxoheptan-4-yl)-N,3-dimethylbutanamide

ID: ALA5206752

PubChem CID: 168295406

Max Phase: Preclinical

Molecular Formula: C39H65N5O7

Molecular Weight: 715.98

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CC(=O)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C

Standard InChI:  InChI=1S/C39H65N5O7/c1-13-26(6)35(43(10)39(49)33(24(2)3)41-38(48)34(25(4)5)42(8)9)31(50-11)22-32(46)44-23-29(45)21-30(44)36(51-12)27(7)37(47)40-20-19-28-17-15-14-16-18-28/h14-18,24-27,30-31,33-36H,13,19-23H2,1-12H3,(H,40,47)(H,41,48)/t26-,27+,30-,31+,33-,34-,35-,36+/m0/s1

Standard InChI Key:  JANQZRDDCJEUDU-VNXRAAFGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5206752

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 715.98

Molecular Weight (Monoisotopic): 715.4884

AlogP: 3.17

#Rotatable Bonds: 20

Polar Surface Area: 137.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.72

CX Basic pKa: 8.03

CX LogP: 3.74

CX LogD: 3.02

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.21

Np Likeness Score: 0.57

References

1. Singh SB..  (2022)  Discovery and Development of Dolastatin 10-Derived Antibody Drug Conjugate Anticancer Drugs.,  85  (3.0): [PMID:35072477] [10.1021/acs.jnatprod.1c01135]

Source

Source(1):

• Scientific Literature