ID: ALA3249766

Max Phase: Preclinical

Molecular Formula: C27H28N8O7S

Molecular Weight: 608.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)Cc2cnc3nc(N)nc(N)c3n2)cc1

Standard InChI:  InChI=1S/C27H28N8O7S/c1-15-2-8-19(9-3-15)43(41,42)35(14-18-12-30-24-22(31-18)23(28)33-27(29)34-24)13-16-4-6-17(7-5-16)25(38)32-20(26(39)40)10-11-21(36)37/h2-9,12,20H,10-11,13-14H2,1H3,(H,32,38)(H,36,37)(H,39,40)(H4,28,29,30,33,34)/t20-/m0/s1

Standard InChI Key:  IRKCUNZPTXZRKL-FQEVSTJZSA-N

Molecule Features

Natural Product: No

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: 608.64

Molecular Weight (Monoisotopic): 608.1802

AlogP: 1.33

#Rotatable Bonds: 12

Polar Surface Area: 244.68

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.29

CX Basic pKa: 2.82

CX LogP: 0.96

CX LogD: -5.40

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -0.84

References

1. Nair MG, O'Neal PC, Baugh CM, Kisliuk RL, Gaumont Y, Rodman M..  (1978)  Folate analogues altered in the C9-N10 bridge region: N10-Toxylisohomofolic acid and N10-Toxylisohomoaminopterin.,  21  (7): [PMID:97383] [10.1021/jm00205a015]

Source

Source(1):

• Scientific Literature